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452-09-5 molecular structure
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4-chloro-2-fluoro-1-methoxybenzene

ChemBase ID: 99633
Molecular Formular: C7H6ClFO
Molecular Mass: 160.5733432
Monoisotopic Mass: 160.00912071
SMILES and InChIs

SMILES:
O(c1c(cc(cc1)Cl)F)C
Canonical SMILES:
COc1ccc(cc1F)Cl
InChI:
InChI=1S/C7H6ClFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
InChIKey:
QIUCVZDNIUACJN-UHFFFAOYSA-N

Cite this record

CBID:99633 http://www.chembase.cn/molecule-99633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-fluoro-1-methoxybenzene
IUPAC Traditional name
4-chloro-2-fluoro-1-methoxybenzene
Synonyms
4-Chloro-2-fluoroanisole 98%
4-Chloro-2-fluoroanisole
4-氯-2-氟苯甲醚
CAS Number
452-09-5
MDL Number
MFCD00672964
PubChem SID
162085896
24869310
PubChem CID
223101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 223101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5623212  LogD (pH = 7.4) 2.5623212 
Log P 2.5623212  Molar Refractivity 37.5424 cm3
Polarizability 14.452382 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
160 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
1.294 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.518(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
ClC6H3(F)OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 457361 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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